USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 154:sc= -1.02 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 34 CYS SG : rot -64:sc= -0.708 USER MOD Set 1.4: A 39 HIS : no HE2:sc= -0.585 K(o=-1.1,f=-9.9) USER MOD Set 1.5: A 44 CYS SG : rot 105:sc= 1.25 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 -3.396 -1.840 -2.493 1.00 0.00 N ATOM 31 CA PRO A 29 -4.673 -2.393 -2.075 1.00 0.00 C ATOM 32 C PRO A 29 -5.190 -3.411 -3.094 1.00 0.00 C ATOM 33 O PRO A 29 -5.156 -3.161 -4.299 1.00 0.00 O ATOM 34 CB PRO A 29 -5.591 -1.192 -1.917 1.00 0.00 C ATOM 35 CG PRO A 29 -4.935 -0.063 -2.697 1.00 0.00 C ATOM 36 CD PRO A 29 -3.506 -0.478 -3.004 1.00 0.00 C ATOM 0 HA PRO A 29 -4.604 -2.949 -1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.587 -1.408 -2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.708 -0.925 -0.867 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.482 0.132 -3.619 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.948 0.860 -2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -3.304 -0.440 -4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.789 0.185 -2.520 1.00 0.00 H new ATOM 44 N VAL A 30 -5.659 -4.536 -2.575 1.00 0.00 N ATOM 45 CA VAL A 30 -6.182 -5.592 -3.424 1.00 0.00 C ATOM 46 C VAL A 30 -7.710 -5.516 -3.442 1.00 0.00 C ATOM 47 O VAL A 30 -8.339 -5.343 -2.399 1.00 0.00 O ATOM 48 CB VAL A 30 -5.657 -6.950 -2.956 1.00 0.00 C ATOM 49 CG1 VAL A 30 -6.176 -7.285 -1.556 1.00 0.00 C ATOM 50 CG2 VAL A 30 -6.020 -8.053 -3.953 1.00 0.00 C ATOM 0 H VAL A 30 -5.688 -4.739 -1.576 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.837 -5.462 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.570 -6.889 -2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.788 -8.256 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.845 -6.521 -0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.265 -7.317 -1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.635 -9.008 -3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.104 -8.113 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.580 -7.825 -4.924 1.00 0.00 H new ATOM 60 N CYS A 31 -8.264 -5.648 -4.639 1.00 0.00 N ATOM 61 CA CYS A 31 -9.706 -5.597 -4.806 1.00 0.00 C ATOM 62 C CYS A 31 -10.253 -7.022 -4.711 1.00 0.00 C ATOM 63 O CYS A 31 -9.964 -7.859 -5.564 1.00 0.00 O ATOM 64 CB CYS A 31 -10.099 -4.922 -6.122 1.00 0.00 C ATOM 65 SG CYS A 31 -11.917 -4.734 -6.211 1.00 0.00 S ATOM 0 H CYS A 31 -7.740 -5.790 -5.502 1.00 0.00 H new ATOM 0 HA CYS A 31 -10.144 -4.988 -4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -9.620 -3.946 -6.197 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -9.745 -5.516 -6.965 1.00 0.00 H new ATOM 0 HG CYS A 31 -12.212 -3.736 -6.990 1.00 0.00 H new ATOM 70 N PHE A 32 -11.031 -7.254 -3.664 1.00 0.00 N ATOM 71 CA PHE A 32 -11.620 -8.565 -3.446 1.00 0.00 C ATOM 72 C PHE A 32 -12.921 -8.719 -4.237 1.00 0.00 C ATOM 73 O PHE A 32 -13.693 -9.647 -3.995 1.00 0.00 O ATOM 74 CB PHE A 32 -11.929 -8.673 -1.952 1.00 0.00 C ATOM 75 CG PHE A 32 -11.665 -10.060 -1.361 1.00 0.00 C ATOM 76 CD1 PHE A 32 -12.596 -11.043 -1.492 1.00 0.00 C ATOM 77 CD2 PHE A 32 -10.501 -10.308 -0.704 1.00 0.00 C ATOM 78 CE1 PHE A 32 -12.351 -12.330 -0.943 1.00 0.00 C ATOM 79 CE2 PHE A 32 -10.256 -11.595 -0.155 1.00 0.00 C ATOM 80 CZ PHE A 32 -11.186 -12.578 -0.287 1.00 0.00 C ATOM 0 H PHE A 32 -11.267 -6.557 -2.958 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.931 -9.343 -3.776 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.329 -7.939 -1.413 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.975 -8.412 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -13.521 -10.845 -2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -9.763 -9.527 -0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -13.090 -13.111 -1.047 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.331 -11.793 0.367 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.999 -13.557 0.130 1.00 0.00 H new ATOM 90 N SER A 33 -13.125 -7.797 -5.166 1.00 0.00 N ATOM 91 CA SER A 33 -14.320 -7.819 -5.994 1.00 0.00 C ATOM 92 C SER A 33 -13.958 -8.225 -7.423 1.00 0.00 C ATOM 93 O SER A 33 -14.639 -9.050 -8.029 1.00 0.00 O ATOM 94 CB SER A 33 -15.018 -6.458 -5.988 1.00 0.00 C ATOM 95 OG SER A 33 -15.592 -6.148 -7.255 1.00 0.00 O ATOM 0 H SER A 33 -12.483 -7.029 -5.364 1.00 0.00 H new ATOM 0 HA SER A 33 -15.011 -8.553 -5.579 1.00 0.00 H new ATOM 0 HB2 SER A 33 -15.797 -6.453 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.301 -5.684 -5.715 1.00 0.00 H new ATOM 0 HG SER A 33 -16.030 -5.272 -7.210 1.00 0.00 H new ATOM 101 N CYS A 34 -12.886 -7.625 -7.922 1.00 0.00 N ATOM 102 CA CYS A 34 -12.425 -7.914 -9.268 1.00 0.00 C ATOM 103 C CYS A 34 -11.150 -8.753 -9.171 1.00 0.00 C ATOM 104 O CYS A 34 -10.910 -9.624 -10.007 1.00 0.00 O ATOM 105 CB CYS A 34 -12.206 -6.634 -10.078 1.00 0.00 C ATOM 106 SG CYS A 34 -11.066 -5.517 -9.184 1.00 0.00 S ATOM 0 H CYS A 34 -12.324 -6.940 -7.417 1.00 0.00 H new ATOM 0 HA CYS A 34 -13.189 -8.478 -9.803 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -11.795 -6.879 -11.057 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -13.159 -6.134 -10.249 1.00 0.00 H new ATOM 0 HG CYS A 34 -11.611 -5.147 -8.063 1.00 0.00 H new ATOM 111 N GLY A 35 -10.366 -8.462 -8.144 1.00 0.00 N ATOM 112 CA GLY A 35 -9.120 -9.180 -7.927 1.00 0.00 C ATOM 113 C GLY A 35 -7.937 -8.417 -8.525 1.00 0.00 C ATOM 114 O GLY A 35 -6.920 -9.015 -8.874 1.00 0.00 O ATOM 0 H GLY A 35 -10.568 -7.740 -7.453 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.961 -9.325 -6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.184 -10.171 -8.377 1.00 0.00 H new ATOM 118 N LYS A 36 -8.108 -7.107 -8.627 1.00 0.00 N ATOM 119 CA LYS A 36 -7.067 -6.256 -9.178 1.00 0.00 C ATOM 120 C LYS A 36 -6.330 -5.554 -8.035 1.00 0.00 C ATOM 121 O LYS A 36 -6.604 -5.813 -6.864 1.00 0.00 O ATOM 122 CB LYS A 36 -7.653 -5.295 -10.214 1.00 0.00 C ATOM 123 CG LYS A 36 -6.673 -5.067 -11.367 1.00 0.00 C ATOM 124 CD LYS A 36 -6.324 -3.584 -11.506 1.00 0.00 C ATOM 125 CE LYS A 36 -5.153 -3.383 -12.469 1.00 0.00 C ATOM 126 NZ LYS A 36 -5.416 -2.244 -13.376 1.00 0.00 N ATOM 0 H LYS A 36 -8.953 -6.614 -8.337 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.330 -6.854 -9.714 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.588 -5.699 -10.602 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.889 -4.343 -9.739 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.764 -5.643 -11.195 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.110 -5.430 -12.297 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.194 -3.035 -11.866 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.070 -3.174 -10.529 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.238 -3.202 -11.905 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.994 -4.290 -13.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.611 -2.122 -14.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.278 -2.431 -13.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.545 -1.377 -12.816 1.00 0.00 H new ATOM 140 N THR A 37 -5.410 -4.679 -8.416 1.00 0.00 N ATOM 141 CA THR A 37 -4.632 -3.939 -7.438 1.00 0.00 C ATOM 142 C THR A 37 -4.764 -2.434 -7.681 1.00 0.00 C ATOM 143 O THR A 37 -4.821 -1.989 -8.826 1.00 0.00 O ATOM 144 CB THR A 37 -3.188 -4.441 -7.503 1.00 0.00 C ATOM 145 OG1 THR A 37 -2.659 -3.821 -8.672 1.00 0.00 O ATOM 146 CG2 THR A 37 -3.103 -5.939 -7.803 1.00 0.00 C ATOM 0 H THR A 37 -5.187 -4.467 -9.388 1.00 0.00 H new ATOM 0 HA THR A 37 -5.004 -4.108 -6.427 1.00 0.00 H new ATOM 0 HB THR A 37 -2.686 -4.232 -6.558 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.724 -4.090 -8.790 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.057 -6.244 -7.838 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.618 -6.497 -7.020 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.574 -6.145 -8.764 1.00 0.00 H new ATOM 154 N GLY A 38 -4.809 -1.692 -6.584 1.00 0.00 N ATOM 155 CA GLY A 38 -4.933 -0.246 -6.664 1.00 0.00 C ATOM 156 C GLY A 38 -6.226 0.231 -5.999 1.00 0.00 C ATOM 157 O GLY A 38 -6.588 1.402 -6.105 1.00 0.00 O ATOM 0 H GLY A 38 -4.762 -2.065 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.076 0.223 -6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.920 0.067 -7.708 1.00 0.00 H new ATOM 161 N HIS A 39 -6.887 -0.701 -5.327 1.00 0.00 N ATOM 162 CA HIS A 39 -8.132 -0.391 -4.645 1.00 0.00 C ATOM 163 C HIS A 39 -8.621 -1.624 -3.884 1.00 0.00 C ATOM 164 O HIS A 39 -8.291 -2.752 -4.246 1.00 0.00 O ATOM 165 CB HIS A 39 -9.171 0.149 -5.630 1.00 0.00 C ATOM 166 CG HIS A 39 -9.662 -0.873 -6.627 1.00 0.00 C ATOM 167 ND1 HIS A 39 -8.825 -1.493 -7.538 1.00 0.00 N ATOM 168 CD2 HIS A 39 -10.910 -1.376 -6.845 1.00 0.00 C ATOM 169 CE1 HIS A 39 -9.548 -2.330 -8.268 1.00 0.00 C ATOM 170 NE2 HIS A 39 -10.840 -2.256 -7.837 1.00 0.00 N ATOM 0 H HIS A 39 -6.583 -1.671 -5.241 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.964 0.400 -3.915 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -10.023 0.533 -5.069 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.740 0.991 -6.171 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.822 -1.333 -7.632 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -11.804 -1.105 -6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.179 -2.960 -9.064 1.00 0.00 H new ATOM 178 N ILE A 40 -9.400 -1.367 -2.844 1.00 0.00 N ATOM 179 CA ILE A 40 -9.939 -2.443 -2.028 1.00 0.00 C ATOM 180 C ILE A 40 -11.391 -2.705 -2.431 1.00 0.00 C ATOM 181 O ILE A 40 -12.031 -1.853 -3.047 1.00 0.00 O ATOM 182 CB ILE A 40 -9.760 -2.129 -0.542 1.00 0.00 C ATOM 183 CG1 ILE A 40 -8.278 -1.987 -0.186 1.00 0.00 C ATOM 184 CG2 ILE A 40 -10.460 -3.175 0.328 1.00 0.00 C ATOM 185 CD1 ILE A 40 -7.898 -0.517 0.001 1.00 0.00 C ATOM 0 H ILE A 40 -9.671 -0.430 -2.547 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.388 -3.367 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 40 -10.234 -1.169 -0.337 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -8.065 -2.541 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.667 -2.427 -0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -10.317 -2.928 1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.526 -3.184 0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.037 -4.159 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.840 -0.444 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -8.089 0.029 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.494 -0.087 0.806 1.00 0.00 H new ATOM 197 N LYS A 41 -11.870 -3.885 -2.067 1.00 0.00 N ATOM 198 CA LYS A 41 -13.234 -4.269 -2.383 1.00 0.00 C ATOM 199 C LYS A 41 -14.183 -3.134 -1.989 1.00 0.00 C ATOM 200 O LYS A 41 -14.965 -2.661 -2.812 1.00 0.00 O ATOM 201 CB LYS A 41 -13.577 -5.611 -1.733 1.00 0.00 C ATOM 202 CG LYS A 41 -13.202 -5.614 -0.250 1.00 0.00 C ATOM 203 CD LYS A 41 -14.442 -5.454 0.631 1.00 0.00 C ATOM 204 CE LYS A 41 -14.059 -5.390 2.111 1.00 0.00 C ATOM 205 NZ LYS A 41 -13.811 -6.749 2.642 1.00 0.00 N ATOM 0 H LYS A 41 -11.337 -4.588 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 41 -13.348 -4.423 -3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.643 -5.810 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.048 -6.414 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.694 -6.546 -0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -12.501 -4.804 -0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.977 -4.547 0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.122 -6.289 0.463 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.167 -4.776 2.236 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.857 -4.911 2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.552 -6.687 3.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -14.672 -7.324 2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.034 -7.193 2.111 1.00 0.00 H new ATOM 219 N ARG A 42 -14.082 -2.732 -0.732 1.00 0.00 N ATOM 220 CA ARG A 42 -14.921 -1.661 -0.219 1.00 0.00 C ATOM 221 C ARG A 42 -14.735 -0.394 -1.055 1.00 0.00 C ATOM 222 O ARG A 42 -15.668 0.391 -1.215 1.00 0.00 O ATOM 223 CB ARG A 42 -14.589 -1.353 1.243 1.00 0.00 C ATOM 224 CG ARG A 42 -13.309 -0.523 1.351 1.00 0.00 C ATOM 225 CD ARG A 42 -12.888 -0.351 2.812 1.00 0.00 C ATOM 226 NE ARG A 42 -11.414 -0.423 2.927 1.00 0.00 N ATOM 227 CZ ARG A 42 -10.760 -0.648 4.074 1.00 0.00 C ATOM 228 NH1 ARG A 42 -11.445 -0.823 5.212 1.00 0.00 N ATOM 229 NH2 ARG A 42 -9.422 -0.696 4.084 1.00 0.00 N ATOM 0 H ARG A 42 -13.432 -3.128 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.957 -1.993 -0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -15.417 -0.812 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.471 -2.284 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.508 -1.009 0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.466 0.455 0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -13.244 0.607 3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.347 -1.127 3.425 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.862 -0.293 2.079 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.464 -0.785 5.205 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.947 -0.994 6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.900 -0.561 3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.924 -0.867 4.958 1.00 0.00 H new ATOM 243 N ASP A 43 -13.523 -0.234 -1.567 1.00 0.00 N ATOM 244 CA ASP A 43 -13.203 0.925 -2.384 1.00 0.00 C ATOM 245 C ASP A 43 -13.773 0.727 -3.789 1.00 0.00 C ATOM 246 O ASP A 43 -14.058 1.696 -4.490 1.00 0.00 O ATOM 247 CB ASP A 43 -11.689 1.108 -2.510 1.00 0.00 C ATOM 248 CG ASP A 43 -10.913 0.999 -1.196 1.00 0.00 C ATOM 249 OD1 ASP A 43 -11.580 1.029 -0.139 1.00 0.00 O ATOM 250 OD2 ASP A 43 -9.671 0.887 -1.277 1.00 0.00 O ATOM 0 H ASP A 43 -12.751 -0.887 -1.432 1.00 0.00 H new ATOM 0 HA ASP A 43 -13.635 1.804 -1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.304 0.361 -3.205 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.492 2.085 -2.951 1.00 0.00 H new ATOM 255 N CYS A 44 -13.924 -0.537 -4.160 1.00 0.00 N ATOM 256 CA CYS A 44 -14.456 -0.875 -5.469 1.00 0.00 C ATOM 257 C CYS A 44 -15.978 -0.721 -5.424 1.00 0.00 C ATOM 258 O CYS A 44 -16.703 -1.714 -5.366 1.00 0.00 O ATOM 259 CB CYS A 44 -14.036 -2.280 -5.905 1.00 0.00 C ATOM 260 SG CYS A 44 -14.092 -2.412 -7.730 1.00 0.00 S ATOM 0 H CYS A 44 -13.687 -1.339 -3.576 1.00 0.00 H new ATOM 0 HA CYS A 44 -14.046 -0.197 -6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -13.029 -2.495 -5.547 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -14.698 -3.022 -5.458 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.882 -2.383 -8.205 1.00 0.00 H new